Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.6604,1.0228,1.1326;1.9159,-3.7254,-.7701;1.7917,2.9571,-.6067;1.7876,-1.0606,-1.403;-3.7671,-.872,1.0801;-4.1305,-1.4797,-.2743;-1.971,1.6195,.5765;-3.9268,1.5792,2.9157;-4.9957,1.776,.0344;-3.0958,-1.248,-1.3745;-.847,1.3458,1.3525;-1.7592,2.3482,-.5971;-1.757,-1.8981,-1.1395;.425,1.7722,1.0009;-.5002,2.7752,-.9771;.6084,2.4946,-.1763;-.58,-1.1666,-1.2651;-1.6619,-3.2569,-.8524;.6579,-1.7787,-1.1514;-.4303,-3.8773,-.7109;.7212,-3.1374,-.8749;2.9302,2.7988,.2196;4.1227,3.3725,-.5063;2.7332,-.9092,-.4379;4.0011,-.5435,-.8744;2.4751,-1.0589,.9186;5.0095,-.3271,.0493;3.4972,-.8401,1.832;4.7654,-.4729,1.4084;-2.8202,-1.2928,1.4357;-4.5168,-1.179,1.8173;-5.086,-1.072,-.6164;-4.3018,-2.5546,-.1613;-4.9099,1.2833,3.2864;-3.1848,1.1484,3.5905;-3.8515,2.6638,3.0041;-5.9878,1.4409,.3418;-4.989,2.8654,.0956;-4.8795,1.5075,-1.0174;-3.5021,-1.6267,-2.3175;-2.9479,-.1764,-1.5273;-.9509,.784,2.2751;-2.5969,2.5982,-1.2387;1.2571,1.5336,1.648;-.3591,3.3406,-1.8895;-.6118,-.104,-1.4758;-2.5595,-3.8538,-.751;-.358,-4.9357,-.4977;3.1052,1.7425,.4415;2.7762,3.3169,1.1741;4.3043,2.843,-1.4409;3.9879,4.4308,-.7279;5.0116,3.2669,.1154;4.1848,-.433,-1.935;1.4869,-1.3306,1.2665;5.9948,-.0456,-.2982;3.2932,-.9585,2.8883;5.5559,-.308,2.1278; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 3023.2393724880 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.455e-06 Time for diagonalization 0.390 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.399 sec Total time needed 0.797 sec 14 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.6604,1.0228,1.1326;1.9159,-3.7254,-.7701;1.7917,2.9571,-.6067;1.7876,-1.0606,-1.403;-3.7671,-.872,1.0801;-4.1305,-1.4797,-.2743;-1.971,1.6195,.5765;-3.9268,1.5792,2.9157;-4.9957,1.776,.0344;-3.0958,-1.248,-1.3745;-.847,1.3458,1.3525;-1.7592,2.3482,-.5971;-1.757,-1.8981,-1.1395;.425,1.7722,1.0009;-.5002,2.7752,-.9771;.6084,2.4946,-.1763;-.58,-1.1667,-1.2651;-1.6619,-3.2569,-.8524;.6579,-1.7787,-1.1514;-.4303,-3.8773,-.7109;.7212,-3.1374,-.8749;2.9302,2.7988,.2196;4.1227,3.3725,-.5063;2.7332,-.9092,-.4379;4.0011,-.5435,-.8744;2.4751,-1.0589,.9186;5.0095,-.3271,.0493;3.4972,-.8401,1.832;4.7654,-.4729,1.4084;-2.8202,-1.2928,1.4357;-4.5168,-1.179,1.8173;-5.086,-1.072,-.6164;-4.3018,-2.5546,-.1613;-4.9099,1.2833,3.2864;-3.1848,1.1484,3.5905;-3.8515,2.6638,3.0041;-5.9878,1.4409,.3418;-4.989,2.8654,.0956;-4.8795,1.5075,-1.0174;-3.5021,-1.6267,-2.3175;-2.9479,-.1764,-1.5273;-.9509,.784,2.2751;-2.5969,2.5982,-1.2387;1.2571,1.5336,1.648;-.3591,3.3406,-1.8895;-.6118,-.104,-1.4758;-2.5595,-3.8538,-.751;-.358,-4.9357,-.4977;3.1052,1.7425,.4415;2.7762,3.3169,1.1741;4.3043,2.843,-1.4409;3.9879,4.4308,-.7279;5.0116,3.2669,.1154;4.1847,-.433,-1.935;1.4869,-1.3306,1.2665;5.9948,-.0456,-.2982;3.2932,-.9585,2.8883;5.5559,-.308,2.1278; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 379.3502031999997 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131.0853 131.3220 131.5911 131.7104 131.8834 131.9593 132.0622 132.3383 132.5966 132.6804 132.8785 132.9948 133.0364 133.3237 133.5203 133.7555 133.9532 134.0327 134.1971 134.5857 134.8396 134.9444 135.3374 135.4488 135.5556 135.7112 136.0999 136.3551 136.5316 136.8160 136.9660 137.1458 137.5453 137.7506 137.9835 138.3573 138.4415 138.5709 138.6335 138.8950 139.0329 139.1370 139.4871 139.6700 139.7305 140.0919 140.1886 140.3315 140.4716 140.5376 141.3953 141.4326 141.8324 141.8591 142.1588 142.5919 142.6706 143.1686 143.4399 143.5688 143.6741 143.7784 143.9608 144.0702 144.3560 144.6877 144.7343 144.9405 145.0113 145.2251 145.4490 145.9519 146.2722 146.5811 146.6588 146.9229 147.3214 147.6621 147.8114 148.0200 148.2038 148.3396 148.4679 148.5744 148.7295 148.9108 149.0960 149.3391 149.5326 149.7652 149.9529 150.0271 150.3236 150.3587 150.5404 150.5678 150.9903 151.0760 151.2574 151.3759 151.7639 152.0263 152.5075 152.7627 152.8782 153.2470 153.4630 153.9280 154.1378 154.1991 154.5818 154.8101 154.9239 155.3855 155.6973 156.0485 156.3059 156.3267 156.7846 156.9026 156.9637 157.0660 157.1916 157.4752 157.6898 157.8123 158.1483 158.2896 158.6520 158.9822 159.1482 159.3993 159.6261 159.7383 160.3568 161.0162 162.0331 162.3646 162.7965 163.6776 164.0899 165.0874 165.3672 168.7933 169.4245 169.7848 171.0566 171.4037 171.9740 174.3541 175.4464 177.3200 180.0197 180.7352 183.2380 186.4738 187.0945 187.8190 188.4112 189.0587 189.3638 189.8316 190.4867 190.8313 191.7946 192.8674 193.1616 193.3833 196.0967 196.6587 200.2490 201.9879 203.8536 206.7005 207.5727 208.3335 212.9634 230.7393 236.3817 241.6450 248.4336 249.4947 338.3833 618.4548 623.4103 624.8879 630.1834 630.4676 632.2382 633.0816 633.3911 634.7484 635.0345 635.3189 635.7970 637.3556 637.5916 637.9303 638.5197 641.5921 641.6634 643.1071 643.9228 645.8767 647.1638 654.7223 656.1151 658.6184 1214.8338 1216.5880 1565.0752 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.426927 -0.196839 -0.284256 -0.292712 -0.236510 -0.162235 -0.083790 -0.415173 -0.413956 -0.093204 -0.109636 -0.099293 -0.001710 -0.252596 -0.246814 0.339231 -0.162862 -0.128114 0.101666 -0.177898 0.270621 0.091973 -0.270504 0.326222 -0.241741 -0.178200 -0.097631 -0.128364 -0.141656 0.077422 0.089717 0.084947 0.085799 0.091383 0.087965 0.096892 0.103486 0.109766 0.088868 0.099056 0.065433 0.094663 0.115387 0.105977 0.110442 0.130619 0.108499 0.120544 0.013612 0.101653 0.085670 0.094846 0.079347 0.120109 0.124956 0.122457 0.125493 0.124042 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 13.5731 9.1968 8.2843 8.2927 6.2365 6.1622 6.0838 6.4152 6.4140 6.0932 6.1096 6.0993 6.0017 6.2526 6.2468 5.6608 6.1629 6.1281 5.8983 6.1779 5.7294 5.9080 6.2705 5.6738 6.2417 6.1782 6.0976 6.1284 6.1417 0.9226 0.9103 0.9151 0.9142 0.9086 0.9120 0.9031 0.8965 0.8902 0.9111 0.9009 0.9346 0.9053 0.8846 0.8940 0.8896 0.8694 0.8915 0.8795 0.9864 0.8983 0.9143 0.9052 0.9207 0.8799 0.8750 0.8775 0.8745 0.8760 14.0000 9.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4269 -0.1968 -0.2843 -0.2927 -0.2365 -0.1622 -0.0838 -0.4152 -0.4140 -0.0932 -0.1096 -0.0993 -0.0017 -0.2526 -0.2468 0.3392 -0.1629 -0.1281 0.1017 -0.1779 0.2706 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1.0090 0.9830 0.9965 1.0075 1.0092 1.0075 1.0192 1.0155 1.0012 1.0008 1.0007 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9467 0.9949 0.9689 0.9697 1.0450 1.1211 0.9040 0.9651 0.9593 0.9211 0.9759 0.9769 0.9130 1.0088 1.0086 1.3595 1.2671 0.9762 0.9763 0.9773 0.9755 0.9776 0.9736 0.8948 0.9874 1.0204 1.4395 0.9725 1.4910 0.9939 1.3498 1.3818 1.3013 0.9726 1.3634 0.9976 1.4094 0.9646 1.4305 0.9718 1.3648 1.4502 0.9789 0.9629 0.9715 0.9938 0.9945 0.9945 0.9913 1.3638 1.3050 1.4305 0.9943 1.4100 0.9819 1.3942 0.9946 1.4402 0.9832 0.9854 0 4 0 6 0 7 0 8 1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 32 6 10 6 11 7 33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.036310396 -1510.086322954704 -18.12021 17.87423 -0.24598 17.94307 -17.89605 0.04701 9.84229 -9.32273 0.51956 0.57677 1.46603